#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:50:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181105 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218552.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2218552_Fobs loop_ _publ_author_name 'Rudd, Martin D.' 'Kokke, Gregory' 'Lindeman, Sergey V.' _publ_section_title ; Bis[(dimethyl-\l^4^-sulfanylidene)oxonium] hexabromidotellurate(IV) dimethyl sulfoxide disolvate ; _journal_coeditor_code TK2262 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1161 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.280 _cell_angle_beta 70.732 _cell_angle_gamma 66.340 _cell_length_a 8.0087 _cell_length_b 9.2428 _cell_length_c 10.5249 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8387 _cod_data_source_file tk2262Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ruddh in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 6080.19 6205.06 123.82 o 2 0 0 10128.49 9962.96 171.15 o 3 0 0 7346.00 8254.72 166.96 o 4 0 0 1013.63 1027.16 33.97 o 5 0 0 917.33 918.01 19.39 o 6 0 0 1252.54 1217.80 26.35 o 7 0 0 23.83 31.28 4.02 o 8 0 0 2621.27 2688.76 62.30 o -8 1 0 120.73 129.72 6.49 o -7 1 0 856.27 874.15 25.48 o -6 1 0 1268.56 1313.27 36.31 o -5 1 0 169.94 207.38 8.54 o -4 1 0 6101.26 6175.69 128.01 o -3 1 0 239.84 226.33 8.00 o -2 1 0 2108.05 2231.98 47.16 o -1 1 0 8106.21 8445.12 145.17 o 0 1 0 6420.97 6446.54 130.38 o 1 1 0 3066.90 2903.81 51.20 o 2 1 0 2402.21 2291.52 40.23 o 3 1 0 11468.52 11478.72 195.78 o 4 1 0 251.08 241.45 12.24 o 5 1 0 30.23 50.95 4.23 o 6 1 0 5486.24 5257.88 93.34 o 7 1 0 987.48 1023.69 22.81 o 8 1 0 5500.43 5581.60 124.19 o -7 2 0 128.09 151.37 8.23 o -6 2 0 142.60 144.54 9.44 o -5 2 0 807.06 835.89 26.10 o -4 2 0 44.50 46.03 5.10 o -3 2 0 581.62 638.71 17.14 o -2 2 0 16594.34 17673.89 354.89 o -1 2 0 304.40 336.99 8.06 o 0 2 0 310.04 297.74 7.93 o 1 2 0 32.76 46.12 3.02 o 2 2 0 9996.01 10366.89 177.61 o 3 2 0 2337.21 2316.38 50.15 o 4 2 0 869.73 889.86 22.39 o 5 2 0 3696.22 3498.13 60.27 o 6 2 0 963.73 986.80 22.22 o 7 2 0 1379.06 1318.13 27.92 o 8 2 0 13.49 22.68 3.61 o -7 3 0 1874.74 1893.39 44.25 o -6 3 0 75.15 79.01 7.04 o -5 3 0 4519.12 4652.86 83.08 o -4 3 0 8331.33 8203.88 116.52 o -3 3 0 9908.63 9759.87 246.17 o -2 3 0 21919.33 23080.64 575.14 o -1 3 0 6399.22 6291.33 126.55 o 0 3 0 2473.72 2499.47 51.68 o 1 3 0 15423.43 15348.50 301.42 o 2 3 0 503.10 500.94 10.63 o 3 3 0 368.74 382.73 11.26 o 4 3 0 3450.13 3379.31 73.46 o 5 3 0 145.37 146.75 6.81 o 6 3 0 6323.14 5816.44 102.64 o 7 3 0 2895.82 2787.13 52.40 o 8 3 0 37.60 41.87 4.13 o -6 4 0 144.97 163.21 6.08 o -5 4 0 111.72 138.25 6.46 o -4 4 0 8826.39 8720.96 149.96 o -3 4 0 34.12 47.87 3.85 o -2 4 0 1719.51 1638.13 47.50 o -1 4 0 3234.43 3187.17 67.52 o 1 4 0 1843.64 1772.18 38.45 o 2 4 0 169.15 169.59 6.88 o 3 4 0 208.98 245.77 12.06 o 4 4 0 16810.87 16673.64 427.27 o 5 4 0 7785.08 6937.18 128.86 o 6 4 0 4810.09 4536.70 81.56 o 7 4 0 7949.21 7448.92 154.93 o 8 4 0 395.15 387.67 19.53 o -5 5 0 730.14 759.99 19.24 o -4 5 0 1341.38 1363.33 32.44 o -3 5 0 86.48 101.16 6.77 o -2 5 0 440.28 436.02 10.13 o -1 5 0 466.65 476.25 12.37 o 0 5 0 6390.94 6541.10 132.83 o 1 5 0 4560.75 4414.27 92.00 o 2 5 0 34.71 56.96 6.59 o 3 5 0 970.75 990.42 33.04 o 4 5 0 4099.33 3879.57 81.67 o 5 5 0 996.28 949.95 21.56 o 6 5 0 27.71 37.98 6.45 o 7 5 0 1320.58 1322.18 28.33 o 8 5 0 361.65 364.34 12.98 o -5 6 0 483.82 499.57 16.98 o -4 6 0 4170.33 4262.81 87.59 o -3 6 0 2598.69 2584.40 56.42 o -2 6 0 120.13 137.67 6.66 o -1 6 0 1904.54 1806.06 36.04 o 0 6 0 216.69 194.38 6.53 o 1 6 0 107.13 116.42 5.35 o 2 6 0 3118.10 2950.76 54.74 o 3 6 0 2543.56 2528.32 48.94 o 4 6 0 716.13 711.00 19.38 o 5 6 0 3167.27 3100.96 75.02 o 6 6 0 593.03 618.74 21.89 o 7 6 0 694.45 760.32 24.05 o 8 6 0 128.40 138.02 10.87 o -4 7 0 552.10 551.65 18.39 o -3 7 0 1696.87 1686.61 37.41 o -2 7 0 100.14 114.25 5.87 o -1 7 0 226.28 251.22 9.14 o 0 7 0 3215.01 3116.68 58.62 o 1 7 0 338.29 389.02 16.14 o 2 7 0 15506.58 15646.60 345.73 o 3 7 0 4963.04 4934.41 113.53 o 4 7 0 3776.30 3979.18 93.81 o 5 7 0 5285.08 5650.46 129.76 o 6 7 0 3074.41 3381.79 81.29 o 7 7 0 148.91 163.04 9.93 o -3 8 0 19.48 20.19 3.09 o -2 8 0 1908.59 1960.16 36.28 o -1 8 0 379.37 388.25 10.79 o 0 8 0 526.30 552.09 17.56 o 1 8 0 90.61 121.01 9.79 o 2 8 0 208.20 231.69 12.40 o 3 8 0 2529.76 2775.51 67.31 o 4 8 0 86.78 123.36 9.61 o 5 8 0 2435.06 2584.17 63.57 o 6 8 0 10.57 27.12 5.76 o 7 8 0 373.00 412.78 14.73 o 0 9 0 2168.82 2167.73 52.88 o 1 9 0 73.68 107.60 7.77 o 2 9 0 210.59 239.75 11.54 o 3 9 0 1035.76 1021.25 39.69 o 4 9 0 10.49 15.02 4.09 o 5 9 0 1006.09 1063.00 28.60 o 6 9 0 80.17 84.82 8.85 o -5 -9 1 1500.82 1518.51 52.86 o -4 -9 1 293.46 302.63 11.06 o -3 -9 1 2406.99 2317.52 75.81 o -2 -9 1 2656.99 2605.95 62.78 o -1 -9 1 838.58 865.53 24.28 o 0 -9 1 1726.59 1665.33 40.84 o -6 -8 1 125.74 124.06 8.02 o -5 -8 1 1248.11 1401.32 37.24 o -4 -8 1 69.07 77.23 7.81 o -3 -8 1 293.97 303.85 13.11 o -2 -8 1 830.96 885.07 26.91 o -1 -8 1 692.35 747.95 23.87 o 0 -8 1 87.17 98.52 6.04 o 1 -8 1 330.28 346.15 12.11 o 2 -8 1 196.71 215.58 8.03 o -7 -7 1 1512.97 1678.76 56.96 o -6 -7 1 752.44 823.33 25.71 o -5 -7 1 3781.67 4106.23 96.35 o -4 -7 1 3488.02 3688.47 87.88 o -3 -7 1 636.40 649.85 22.46 o -2 -7 1 1809.78 1768.43 38.04 o -1 -7 1 378.32 373.15 12.21 o 0 -7 1 1552.56 1622.94 33.52 o 1 -7 1 716.13 736.76 17.84 o 2 -7 1 256.38 275.95 8.93 o 3 -7 1 371.01 377.26 11.38 o 4 -7 1 108.24 111.28 6.22 o -7 -6 1 3069.29 3260.92 76.27 o -6 -6 1 340.47 374.70 16.07 o -5 -6 1 7461.92 7515.99 168.25 o -4 -6 1 8320.65 8156.80 181.87 o -3 -6 1 99.00 124.67 8.57 o -2 -6 1 3017.63 2939.20 48.35 o -1 -6 1 266.47 246.86 6.99 o 0 -6 1 1117.56 1088.72 18.40 o 1 -6 1 4234.49 4162.65 75.60 o 2 -6 1 3120.96 3181.98 58.92 o 3 -6 1 715.79 733.17 17.10 o 4 -6 1 7895.64 8156.22 163.11 o -8 -5 1 309.92 339.53 11.69 o -7 -5 1 1127.90 1158.13 30.39 o -6 -5 1 535.96 553.87 19.97 o -5 -5 1 98.26 94.23 8.64 o -4 -5 1 465.06 487.65 13.48 o -3 -5 1 2831.55 2799.04 60.51 o -2 -5 1 1603.93 1528.06 46.76 o -1 -5 1 1959.11 2001.02 58.98 o 0 -5 1 1536.30 1439.23 25.47 o 1 -5 1 3643.28 3527.20 62.70 o 2 -5 1 1763.54 1777.75 32.79 o 3 -5 1 3389.88 3331.30 61.14 o 4 -5 1 4163.73 4130.43 86.47 o 5 -5 1 1296.71 1317.52 29.99 o -8 -4 1 427.54 423.90 13.83 o -7 -4 1 4340.69 4264.06 135.75 o -6 -4 1 3816.41 3701.73 81.21 o -5 -4 1 284.01 255.28 8.80 o -4 -4 1 699.86 651.49 18.51 o -3 -4 1 1873.75 1772.83 51.94 o -2 -4 1 1518.07 1486.47 33.55 o -1 -4 1 1331.82 1285.33 29.43 o 0 -4 1 388.37 401.37 11.98 o 1 -4 1 289.17 292.15 10.30 o 2 -4 1 8950.85 8797.00 171.99 o 3 -4 1 91.47 88.53 4.86 o 4 -4 1 189.09 199.76 9.03 o 5 -4 1 129.28 146.05 7.32 o 6 -4 1 992.26 993.39 34.96 o -8 -3 1 1747.85 1655.46 38.57 o -7 -3 1 3612.15 3460.44 75.81 o -6 -3 1 4955.70 4744.85 101.37 o -5 -3 1 131.45 127.31 6.18 o -4 -3 1 812.29 804.07 21.41 o -3 -3 1 6280.51 5976.16 125.28 o -2 -3 1 981.50 1044.02 24.19 o -1 -3 1 12774.82 12824.19 252.29 o 0 -3 1 5658.41 5441.81 109.25 o 1 -3 1 9466.42 9147.42 182.40 o 2 -3 1 20774.57 21400.57 532.25 o 3 -3 1 1550.72 1525.94 44.30 o 4 -3 1 383.70 396.06 10.30 o 5 -3 1 1445.60 1520.04 30.89 o 6 -3 1 230.88 241.79 10.95 o 7 -3 1 10.38 15.50 2.95 o -8 -2 1 1046.32 1031.56 21.73 o -7 -2 1 1200.83 1161.56 25.17 o -6 -2 1 816.67 780.63 18.94 o -5 -2 1 2045.06 1828.84 34.22 o -4 -2 1 41.60 52.42 6.45 o -3 -2 1 2371.30 2403.61 52.44 o -2 -2 1 26.75 32.40 2.88 o -1 -2 1 4495.34 4154.86 71.49 o 0 -2 1 40121.70 37714.08 746.24 o 1 -2 1 6259.79 6320.70 108.84 o 2 -2 1 10049.45 10040.99 172.80 o 3 -2 1 2163.72 2238.68 60.92 o 4 -2 1 94.37 124.29 6.49 o 5 -2 1 3386.73 3470.55 82.32 o 6 -2 1 733.37 777.26 24.12 o 7 -2 1 173.26 191.21 9.20 o -8 -1 1 342.78 337.75 9.71 o -7 -1 1 364.80 339.46 10.89 o -6 -1 1 119.46 140.69 7.46 o -5 -1 1 513.29 518.60 13.14 o -4 -1 1 7996.67 7552.17 204.52 o -3 -1 1 1868.02 1852.50 33.96 o -2 -1 1 78.02 103.93 5.10 o -1 -1 1 5762.84 5607.39 96.31 o 0 -1 1 8946.34 8899.81 152.46 o 1 -1 1 1881.68 2128.08 38.06 o 2 -1 1 814.14 856.36 19.66 o 3 -1 1 745.02 819.52 19.93 o 4 -1 1 4469.68 4557.80 95.57 o 5 -1 1 115.46 116.39 6.60 o 6 -1 1 473.28 509.82 18.49 o 7 -1 1 91.18 103.17 7.77 o 8 -1 1 2909.84 3098.70 70.18 o -8 0 1 3354.94 3391.10 76.76 o -7 0 1 27.10 43.01 5.79 o -6 0 1 1825.31 1779.94 36.00 o -5 0 1 2749.97 2768.18 43.84 o -4 0 1 999.25 1009.32 34.09 o -3 0 1 4738.86 4901.30 100.85 o -2 0 1 40994.90 40875.03 704.55 o -1 0 1 4527.49 4426.78 76.17 o 0 0 1 10299.63 10420.19 196.17 o 1 0 1 1542.62 1753.69 31.51 o 2 0 1 2049.26 2224.79 39.26 o 3 0 1 2220.94 2267.96 47.39 o 4 0 1 3240.49 3301.31 93.54 o 5 0 1 156.92 173.65 6.70 o 6 0 1 1112.89 1126.95 24.67 o 7 0 1 242.35 274.71 9.45 o 8 0 1 451.57 428.36 14.32 o -8 1 1 79.91 91.07 8.09 o -7 1 1 107.41 137.00 8.37 o 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549.50 571.01 18.68 o -5 3 1 5452.29 5432.41 96.14 o -4 3 1 8969.51 8868.00 126.36 o -3 3 1 111.71 116.43 8.09 o -2 3 1 2064.42 2089.54 46.65 o -1 3 1 4629.47 4901.20 86.12 o 0 3 1 8801.97 9470.77 162.16 o 1 3 1 296.67 325.15 7.36 o 2 3 1 143.19 145.02 4.80 o 3 3 1 1830.93 1879.87 41.51 o 4 3 1 9038.97 8785.80 182.81 o 5 3 1 57.04 99.02 8.40 o 6 3 1 341.28 332.75 9.01 o 7 3 1 198.76 197.66 8.34 o 8 3 1 121.69 126.50 6.35 o 9 3 1 63.57 79.91 8.19 o -6 4 1 3256.84 3333.73 58.51 o -5 4 1 1518.69 1604.96 31.89 o -4 4 1 6295.21 6342.74 110.83 o -3 4 1 2063.65 2013.35 32.55 o -2 4 1 2511.44 2603.84 71.40 o -1 4 1 6653.10 6747.07 171.33 o 0 4 1 717.29 727.92 18.31 o 1 4 1 3764.61 3837.00 78.25 o 2 4 1 13323.87 13205.53 260.59 o 3 4 1 5215.12 5119.93 135.64 o 4 4 1 13538.32 13667.67 282.71 o 5 4 1 11166.30 10450.24 152.22 o 6 4 1 20.36 30.00 3.23 o 7 4 1 5235.12 5023.57 89.61 o 8 4 1 22.36 29.51 3.85 o 9 4 1 139.47 143.33 7.08 o -5 5 1 361.89 373.10 9.88 o -4 5 1 610.81 624.91 15.24 o -2 5 1 872.84 906.99 16.96 o -1 5 1 204.27 190.70 8.44 o 0 5 1 164.16 187.83 7.96 o 1 5 1 80.93 99.82 5.83 o 2 5 1 17049.57 17767.21 454.20 o 3 5 1 1941.71 1976.98 57.72 o 4 5 1 5321.27 5193.85 140.40 o 5 5 1 5362.54 5183.57 90.53 o 6 5 1 1646.37 1533.21 32.00 o 7 5 1 1217.82 1167.93 22.44 o 8 5 1 869.41 894.86 23.81 o -5 6 1 181.27 184.19 8.55 o -4 6 1 25.49 38.50 4.02 o -3 6 1 1108.44 1089.33 26.97 o -2 6 1 5023.64 4740.86 84.80 o -1 6 1 13.89 18.41 3.33 o 0 6 1 25.19 36.07 4.61 o 1 6 1 131.21 145.97 5.83 o 2 6 1 2352.56 2168.60 50.08 o 3 6 1 432.95 461.57 15.53 o 4 6 1 724.80 686.85 17.29 o 5 6 1 2500.77 2346.96 58.74 o 6 6 1 803.96 808.05 26.09 o 7 6 1 1919.09 1993.01 51.04 o 8 6 1 10.68 19.87 6.90 o -4 7 1 174.14 181.36 6.43 o -3 7 1 433.49 444.81 13.13 o -2 7 1 640.62 620.57 15.10 o -1 7 1 681.51 701.45 17.10 o 0 7 1 11091.93 10221.76 177.46 o 1 7 1 1451.10 1307.15 36.70 o 2 7 1 5871.39 5967.15 137.76 o 3 7 1 5241.00 5063.05 96.27 o 4 7 1 330.20 326.67 15.10 o 5 7 1 1273.75 1350.57 38.03 o 6 7 1 205.67 219.59 12.89 o 7 7 1 978.86 1081.72 31.29 o 8 7 1 618.33 641.97 19.38 o -3 8 1 269.61 291.79 11.31 o -2 8 1 276.39 276.54 8.00 o -1 8 1 476.53 475.03 12.37 o 0 8 1 3489.68 3369.90 61.95 o 1 8 1 3289.14 3322.38 119.76 o 2 8 1 1416.56 1413.24 39.97 o 3 8 1 6522.20 6628.21 124.43 o 4 8 1 509.52 548.34 20.17 o 5 8 1 53.72 52.45 10.96 o 6 8 1 1655.89 1780.49 46.50 o 7 8 1 109.99 114.10 8.57 o -1 9 1 198.91 186.40 6.60 o 0 9 1 627.26 596.91 19.26 o 1 9 1 292.01 281.10 12.62 o 2 9 1 22.26 29.69 5.51 o 3 9 1 49.77 51.51 7.01 o 4 9 1 884.20 898.14 26.51 o 5 9 1 1069.72 1083.67 30.28 o 6 9 1 391.56 415.89 15.01 o 7 9 1 238.88 259.59 15.69 o 2 10 1 63.43 82.72 5.97 o 3 10 1 157.37 147.90 10.80 o 4 10 1 12.89 16.96 5.38 o -6 -8 2 47.51 52.25 6.31 o -5 -8 2 947.54 981.63 26.41 o -4 -8 2 1073.79 1095.89 29.34 o -3 -8 2 39.08 55.67 5.76 o -2 -8 2 526.48 560.23 14.67 o -1 -8 2 667.64 692.31 16.23 o 0 -8 2 101.60 110.83 5.69 o 1 -8 2 1657.48 1664.48 33.38 o 2 -8 2 371.38 375.69 13.86 o -6 -7 2 45.35 57.97 6.24 o -5 -7 2 1796.89 1890.37 48.22 o -4 -7 2 36.18 47.94 6.97 o -3 -7 2 920.84 962.12 28.40 o -2 -7 2 813.56 837.28 20.86 o -1 -7 2 106.95 141.71 7.57 o 0 -7 2 1344.11 1359.55 28.75 o 1 -7 2 854.31 911.04 25.41 o 2 -7 2 101.66 108.01 5.55 o 3 -7 2 126.58 134.41 4.97 o -7 -6 2 5376.46 5603.40 171.19 o -6 -6 2 4921.75 5160.17 117.44 o -5 -6 2 468.39 507.61 19.05 o -4 -6 2 5445.74 5592.13 127.72 o -3 -6 2 382.68 394.30 16.53 o -2 -6 2 1425.76 1416.34 31.94 o -1 -6 2 1993.83 1934.40 33.70 o 0 -6 2 680.29 680.88 17.06 o 1 -6 2 1821.56 1835.31 36.77 o 2 -6 2 3534.51 3588.74 65.69 o 3 -6 2 503.28 513.92 13.13 o 4 -6 2 1602.77 1646.17 36.20 o -7 -5 2 2700.66 2880.47 93.25 o -6 -5 2 546.54 575.08 20.18 o -5 -5 2 212.01 221.10 12.12 o -4 -5 2 55.66 58.18 7.01 o -3 -5 2 818.53 864.33 22.75 o -2 -5 2 15.92 28.16 4.86 o -1 -5 2 8928.85 8507.80 145.70 o 0 -5 2 952.72 944.06 15.93 o 1 -5 2 7131.80 6621.04 89.62 o 2 -5 2 14815.08 14340.85 244.81 o 3 -5 2 1172.40 1181.70 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744.08 727.22 19.80 o 3 3 11 1246.62 1210.87 24.11 o 4 3 11 80.58 71.48 4.93 o 5 3 11 14.80 14.22 2.46 o 6 3 11 64.50 67.56 5.86 o 0 4 11 3209.76 3275.82 92.55 o 1 4 11 121.63 125.36 8.12 o 2 4 11 684.10 666.58 23.74 o 3 4 11 1819.79 1846.04 43.61 o 4 4 11 28.50 28.41 2.98 o 5 4 11 3792.14 3862.98 70.04 o 6 4 11 611.47 556.37 14.73 o 0 5 11 191.24 201.04 9.42 o 1 5 11 1553.34 1598.97 48.18 o 2 5 11 112.43 107.64 6.11 o 3 5 11 65.89 69.84 5.45 o 4 5 11 31.44 42.87 4.51 o 5 5 11 713.22 657.09 15.05 o 6 5 11 3806.89 3719.51 67.29 o 7 5 11 1346.78 1221.42 41.57 o 2 6 11 995.20 1031.88 25.81 o 3 6 11 348.99 339.60 11.52 o 4 6 11 424.69 441.81 13.96 o 5 6 11 568.81 591.44 16.98 o 6 6 11 1711.52 1632.43 36.80 o 7 6 11 69.00 68.47 5.93 o 2 7 11 151.89 162.19 10.70 o 3 7 11 2327.60 2525.80 89.21 o 4 7 11 3365.46 3614.21 124.74 o 5 7 11 1784.46 1751.79 44.55 o 3 8 11 2817.67 2945.68 101.14 o 4 8 11 4768.32 5426.84 181.75 o 2 3 12 10.99 19.00 3.19 o 3 3 12 319.94 340.13 12.88 o 4 3 12 380.22 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